SID85199398

ID: ALA1592521

Chembl Id: CHEMBL1592521

PubChem CID: 4427310

Max Phase: Preclinical

Molecular Formula: C22H20N4O8S

Molecular Weight: 500.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c(OC)c1

Standard InChI:  InChI=1S/C22H20N4O8S/c1-33-15-8-7-14(21(11-15)34-2)13-23-24-19-10-9-16(12-20(19)26(29)30)35(31,32)25-18-6-4-3-5-17(18)22(27)28/h3-13,24-25H,1-2H3,(H,27,28)

Standard InChI Key:  MKAIYHIDVVZXRJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1592521

   2-[[4-[2-[(2,4-Dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 500.49

Molecular Weight (Monoisotopic): 500.1002

AlogP: 3.56

#Rotatable Bonds: 10

Polar Surface Area: 169.46

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.13

CX Basic pKa: 3.34

CX LogP: 3.83

CX LogD: 1.00

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.21

Np Likeness Score: -1.58

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays